N-(5-chloro-2-pyridinyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide

C20H20ClN7O2 — CID 10180800

IUPACN-(5-chloro-2-pyridinyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1)N(C)C
InChIInChI=1S/C20H20ClN7O2/c1-27(2)17(22)12-4-6-13(7-5-12)19(29)26-18-15(11-24-28(18)3)20(30)25-16-9-8-14(21)10-23-16/h4-11,22H,1-3H3,(H,26,29)(H,23,25,30)/b22-17-
InChIKeyDRBLXJUCFQXZMY-XLNRJJMWSA-N
MW425.88 g/mol
LogP2.86
Rot. Bonds5

About N-(5-chloro-2-pyridinyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide

N-(5-chloro-2-pyridinyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide (PubChem CID 10180800) has the molecular formula C20H20ClN7O2 and a molecular weight of 425.88 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide
PubChem CID10180800
Molecular FormulaC20H20ClN7O2
Molecular Weight425.88 g/mol
Exact Mass425.14
IUPAC NameN-(5-chloro-2-pyridinyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1)N(C)C
InChIInChI=1S/C20H20ClN7O2/c1-27(2)17(22)12-4-6-13(7-5-12)19(29)26-18-15(11-24-28(18)3)20(30)25-16-9-8-14(21)10-23-16/h4-11,22H,1-3H3,(H,26,29)(H,23,25,30)/b22-17-
InChIKeyDRBLXJUCFQXZMY-XLNRJJMWSA-N
XLogP2.86
TPSA116.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide (CID 10180800) is N-(5-chloro-2-pyridinyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide is [H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cn3)cnn2C)cc1)N(C)C.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?
The InChIKey is DRBLXJUCFQXZMY-XLNRJJMWSA-N. The full InChI is InChI=1S/C20H20ClN7O2/c1-27(2)17(22)12-4-6-13(7-5-12)19(29)26-18-15(11-24-28(18)3)20(30)25-16-9-8-14(21)10-23-16/h4-11,22H,1-3H3,(H,26,29)(H,23,25,30)/b22-17-.
What are the key properties of N-(5-chloro-2-pyridinyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?
N-(5-chloro-2-pyridinyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide has a molecular weight of 425.88 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 10180800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).