methyl 2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoate

C20H27N5O3 — CID 2206454

IUPACmethyl 2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoate
SMILESCCn1ncc(CN2CCN(C(=O)Nc3ccccc3C(=O)OC)CC2)c1C
InChIInChI=1S/C20H27N5O3/c1-4-25-15(2)16(13-21-25)14-23-9-11-24(12-10-23)20(27)22-18-8-6-5-7-17(18)19(26)28-3/h5-8,13H,4,9-12,14H2,1-3H3,(H,22,27)
InChIKeyDDAPFCDOCILUNS-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.35
Rot. Bonds5

About methyl 2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoate

methyl 2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 2206454) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is methyl 2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID2206454
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Namemethyl 2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoate
SMILESCCn1ncc(CN2CCN(C(=O)Nc3ccccc3C(=O)OC)CC2)c1C
InChIInChI=1S/C20H27N5O3/c1-4-25-15(2)16(13-21-25)14-23-9-11-24(12-10-23)20(27)22-18-8-6-5-7-17(18)19(26)28-3/h5-8,13H,4,9-12,14H2,1-3H3,(H,22,27)
InChIKeyDDAPFCDOCILUNS-UHFFFAOYSA-N
XLogP2.35
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107758
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832
ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113108045
methyl 2-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107902
methyl 2-[[4-(4-ethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113112107
methyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108944622
methyl 2-[[4-[(3-phenylimidazo[4,5-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 53206051
methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3750382
methyl 2-[[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]amino]benzoate
CID 55536184
ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate
CID 113110699
methyl 2-[[4-(4-ethyl-3-oxoquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoate
CID 53070062
2-[[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]amino]benzoic acid
CID 69297960

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoate (CID 2206454) is methyl 2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoate is CCn1ncc(CN2CCN(C(=O)Nc3ccccc3C(=O)OC)CC2)c1C.
What is the InChIKey of methyl 2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is DDAPFCDOCILUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-4-25-15(2)16(13-21-25)14-23-9-11-24(12-10-23)20(27)22-18-8-6-5-7-17(18)19(26)28-3/h5-8,13H,4,9-12,14H2,1-3H3,(H,22,27).
What are the key properties of methyl 2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoate?
methyl 2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 385.47 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 2206454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).