tert-butyl 4-[[4-(2-hydroxyethynylamino)-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate;1,3-dichloro-2-methylbenzene;ethane

C27H41Cl2N5O4 — CID 143263462

IUPACtert-butyl 4-[[4-(2-hydroxyethynylamino)-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate;1,3-dichloro-2-methylbenzene;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]ncc2NC#CO)CC1.Cc1c(Cl)cccc1Cl
InChIInChI=1S/C16H23N5O4.C7H6Cl2.2C2H6/c1-16(2,3)25-15(24)21-7-4-11(5-8-21)19-14(23)13-12(10-18-20-13)17-6-9-22;1-5-6(8)3-2-4-7(5)9;2*1-2/h10-11,17,22H,4-5,7-8H2,1-3H3,(H,18,20)(H,19,23);2-4H,1H3;2*1-2H3
InChIKeyXHIPPEFZVPYOQB-UHFFFAOYSA-N
MW570.56 g/mol
LogP6.60
Rot. Bonds3

About tert-butyl 4-[[4-(2-hydroxyethynylamino)-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate;1,3-dichloro-2-methylbenzene;ethane

tert-butyl 4-[[4-(2-hydroxyethynylamino)-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate;1,3-dichloro-2-methylbenzene;ethane (PubChem CID 143263462) has the molecular formula C27H41Cl2N5O4 and a molecular weight of 570.56 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2-hydroxyethynylamino)-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate;1,3-dichloro-2-methylbenzene;ethane.

Molecular Properties

Compound Nametert-butyl 4-[[4-(2-hydroxyethynylamino)-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate;1,3-dichloro-2-methylbenzene;ethane
PubChem CID143263462
Molecular FormulaC27H41Cl2N5O4
Molecular Weight570.56 g/mol
Exact Mass569.25
IUPAC Nametert-butyl 4-[[4-(2-hydroxyethynylamino)-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate;1,3-dichloro-2-methylbenzene;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]ncc2NC#CO)CC1.Cc1c(Cl)cccc1Cl
InChIInChI=1S/C16H23N5O4.C7H6Cl2.2C2H6/c1-16(2,3)25-15(24)21-7-4-11(5-8-21)19-14(23)13-12(10-18-20-13)17-6-9-22;1-5-6(8)3-2-4-7(5)9;2*1-2/h10-11,17,22H,4-5,7-8H2,1-3H3,(H,18,20)(H,19,23);2-4H,1H3;2*1-2H3
InChIKeyXHIPPEFZVPYOQB-UHFFFAOYSA-N
XLogP6.60
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.56
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[4-[(2,6-diethylbenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate;ethane
CID 143263584
ethyl 4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate
CID 11719428
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxyamino]butanoyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 175966943
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 4-[[2-(methylamino)benzoyl]amino]piperidine-1-carboxylate
CID 126805389
2-[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]-3,3-dimethylbutanoic acid
CID 175068549
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 166167716
tert-butyl 4-(1H-benzimidazole-4-carbonylamino)piperidine-1-carboxylate
CID 140513124
bis(4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide);methane
CID 160548828
tert-butyl 4-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 55985020
4-[2-(2,6-dichlorophenyl)-2-oxoethyl]-N-(1-methylpiperidin-4-yl)-1H-pyrazole-5-carboxamide
CID 58501626
2-[4-[[4-[(2,6-dichlorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidin-1-yl]acetic acid
CID 155229791

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2-hydroxyethynylamino)-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate;1,3-dichloro-2-methylbenzene;ethane?
The IUPAC name of tert-butyl 4-[[4-(2-hydroxyethynylamino)-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate;1,3-dichloro-2-methylbenzene;ethane (CID 143263462) is tert-butyl 4-[[4-(2-hydroxyethynylamino)-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate;1,3-dichloro-2-methylbenzene;ethane.
What is the SMILES notation for tert-butyl 4-[[4-(2-hydroxyethynylamino)-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate;1,3-dichloro-2-methylbenzene;ethane?
The canonical SMILES for tert-butyl 4-[[4-(2-hydroxyethynylamino)-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate;1,3-dichloro-2-methylbenzene;ethane is CC.CC.CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]ncc2NC#CO)CC1.Cc1c(Cl)cccc1Cl.
What is the InChIKey of tert-butyl 4-[[4-(2-hydroxyethynylamino)-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate;1,3-dichloro-2-methylbenzene;ethane?
The InChIKey is XHIPPEFZVPYOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4.C7H6Cl2.2C2H6/c1-16(2,3)25-15(24)21-7-4-11(5-8-21)19-14(23)13-12(10-18-20-13)17-6-9-22;1-5-6(8)3-2-4-7(5)9;2*1-2/h10-11,17,22H,4-5,7-8H2,1-3H3,(H,18,20)(H,19,23);2-4H,1H3;2*1-2H3.
What are the key properties of tert-butyl 4-[[4-(2-hydroxyethynylamino)-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate;1,3-dichloro-2-methylbenzene;ethane?
tert-butyl 4-[[4-(2-hydroxyethynylamino)-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate;1,3-dichloro-2-methylbenzene;ethane has a molecular weight of 570.56 g/mol, XLogP of 6.60, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(2-hydroxyethynylamino)-1H-pyrazole-5-carbonyl]amino]piperidine-1-carboxylate;1,3-dichloro-2-methylbenzene;ethane is sourced from PubChem (CID 143263462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).