2-amino-N-[2-chloro-5-[1-[3-(cyclopropylamino)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide

C19H21ClN6O2 — CID 135186861

IUPAC2-amino-N-[2-chloro-5-[1-[3-(cyclopropylamino)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESNc1nc(C(=O)Nc2cc(-c3cnn(CCCNC4CC4)c3)ccc2Cl)co1
InChIInChI=1S/C19H21ClN6O2/c20-15-5-2-12(8-16(15)24-18(27)17-11-28-19(21)25-17)13-9-23-26(10-13)7-1-6-22-14-3-4-14/h2,5,8-11,14,22H,1,3-4,6-7H2,(H2,21,25)(H,24,27)
InChIKeyWONKNRMQULTWAV-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.17
Rot. Bonds8

About 2-amino-N-[2-chloro-5-[1-[3-(cyclopropylamino)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide

2-amino-N-[2-chloro-5-[1-[3-(cyclopropylamino)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 135186861) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 2-amino-N-[2-chloro-5-[1-[3-(cyclopropylamino)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[2-chloro-5-[1-[3-(cyclopropylamino)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID135186861
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name2-amino-N-[2-chloro-5-[1-[3-(cyclopropylamino)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESNc1nc(C(=O)Nc2cc(-c3cnn(CCCNC4CC4)c3)ccc2Cl)co1
InChIInChI=1S/C19H21ClN6O2/c20-15-5-2-12(8-16(15)24-18(27)17-11-28-19(21)25-17)13-9-23-26(10-13)7-1-6-22-14-3-4-14/h2,5,8-11,14,22H,1,3-4,6-7H2,(H2,21,25)(H,24,27)
InChIKeyWONKNRMQULTWAV-UHFFFAOYSA-N
XLogP3.17
TPSA111.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-chloro-5-[1-[3-(cyclopropylamino)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-amino-N-[2-chloro-5-[1-[3-(cyclopropylamino)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide (CID 135186861) is 2-amino-N-[2-chloro-5-[1-[3-(cyclopropylamino)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[2-chloro-5-[1-[3-(cyclopropylamino)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[2-chloro-5-[1-[3-(cyclopropylamino)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide is Nc1nc(C(=O)Nc2cc(-c3cnn(CCCNC4CC4)c3)ccc2Cl)co1.
What is the InChIKey of 2-amino-N-[2-chloro-5-[1-[3-(cyclopropylamino)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is WONKNRMQULTWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c20-15-5-2-12(8-16(15)24-18(27)17-11-28-19(21)25-17)13-9-23-26(10-13)7-1-6-22-14-3-4-14/h2,5,8-11,14,22H,1,3-4,6-7H2,(H2,21,25)(H,24,27).
What are the key properties of 2-amino-N-[2-chloro-5-[1-[3-(cyclopropylamino)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide?
2-amino-N-[2-chloro-5-[1-[3-(cyclopropylamino)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 400.87 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-chloro-5-[1-[3-(cyclopropylamino)propyl]pyrazol-4-yl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 135186861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).