tert-butyl N-methyl-N-[1-[4-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate

C25H30N6O3 — CID 91311117

IUPACtert-butyl N-methyl-N-[1-[4-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2ccc(NC(=O)c3cc(-c4cccnc4)n[nH]3)cc2)C1
InChIInChI=1S/C25H30N6O3/c1-25(2,3)34-24(33)30(4)20-11-13-31(16-20)19-9-7-18(8-10-19)27-23(32)22-14-21(28-29-22)17-6-5-12-26-15-17/h5-10,12,14-15,20H,11,13,16H2,1-4H3,(H,27,32)(H,28,29)
InChIKeyMCIUACCUWVQMLX-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.17
Rot. Bonds5

About tert-butyl N-methyl-N-[1-[4-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate

tert-butyl N-methyl-N-[1-[4-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate (PubChem CID 91311117) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[4-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-[4-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate
PubChem CID91311117
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Nametert-butyl N-methyl-N-[1-[4-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2ccc(NC(=O)c3cc(-c4cccnc4)n[nH]3)cc2)C1
InChIInChI=1S/C25H30N6O3/c1-25(2,3)34-24(33)30(4)20-11-13-31(16-20)19-9-7-18(8-10-19)27-23(32)22-14-21(28-29-22)17-6-5-12-26-15-17/h5-10,12,14-15,20H,11,13,16H2,1-4H3,(H,27,32)(H,28,29)
InChIKeyMCIUACCUWVQMLX-UHFFFAOYSA-N
XLogP4.17
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-[1-[4-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate
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N-[4-(4-methoxypiperidin-1-yl)phenyl]-3-phenyl-1H-pyrazole-5-carboxamide
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N-(4-carbamoylphenyl)-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
CID 71828964
tert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58867696
tert-butyl N-methyl-N-[(3R)-1-(7-oxo-8H-1,8-naphthyridin-3-yl)pyrrolidin-3-yl]carbamate
CID 168978264
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-(3-fluoro-4-pyridinyl)benzamide
CID 58866428
tert-butyl N-[1-[3-bromo-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
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tert-butyl N-[1-[5-[(2-chloro-5-ethylbenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 173074039
tert-butyl N-[(3R)-1-[4-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 173094586
4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
N-(2-methyl-4-pyridinyl)-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
CID 110676539
N-(4-ethylphenyl)-1-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
CID 53087608

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[4-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-[4-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate (CID 91311117) is tert-butyl N-methyl-N-[1-[4-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-[4-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-[4-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate is CN(C(=O)OC(C)(C)C)C1CCN(c2ccc(NC(=O)c3cc(-c4cccnc4)n[nH]3)cc2)C1.
What is the InChIKey of tert-butyl N-methyl-N-[1-[4-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate?
The InChIKey is MCIUACCUWVQMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-25(2,3)34-24(33)30(4)20-11-13-31(16-20)19-9-7-18(8-10-19)27-23(32)22-14-21(28-29-22)17-6-5-12-26-15-17/h5-10,12,14-15,20H,11,13,16H2,1-4H3,(H,27,32)(H,28,29).
What are the key properties of tert-butyl N-methyl-N-[1-[4-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-methyl-N-[1-[4-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 462.55 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-[4-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 91311117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).