3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-propan-2-ylpyrazol-4-yl)benzamide

C23H22ClN7O2 — CID 118144367

IUPAC3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-propan-2-ylpyrazol-4-yl)benzamide
SMILESCC(C)n1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIInChI=1S/C23H22ClN7O2/c1-15(2)30-13-17(11-25-30)27-22(32)16-6-5-7-19(10-16)31-14-18(12-26-31)28-23(33)29-21-9-4-3-8-20(21)24/h3-15H,1-2H3,(H,27,32)(H2,28,29,33)
InChIKeyCUDZNCZDKGCXRX-UHFFFAOYSA-N
MW463.93 g/mol
LogP5.20
Rot. Bonds6

About 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-propan-2-ylpyrazol-4-yl)benzamide

3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-propan-2-ylpyrazol-4-yl)benzamide (PubChem CID 118144367) has the molecular formula C23H22ClN7O2 and a molecular weight of 463.93 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-propan-2-ylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-propan-2-ylpyrazol-4-yl)benzamide
PubChem CID118144367
Molecular FormulaC23H22ClN7O2
Molecular Weight463.93 g/mol
Exact Mass463.15
IUPAC Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-propan-2-ylpyrazol-4-yl)benzamide
SMILESCC(C)n1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIInChI=1S/C23H22ClN7O2/c1-15(2)30-13-17(11-25-30)27-22(32)16-6-5-7-19(10-16)31-14-18(12-26-31)28-23(33)29-21-9-4-3-8-20(21)24/h3-15H,1-2H3,(H,27,32)(H2,28,29,33)
InChIKeyCUDZNCZDKGCXRX-UHFFFAOYSA-N
XLogP5.20
TPSA105.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.93
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-propan-2-ylpyrazol-4-yl)benzamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-propan-2-ylpyrazol-4-yl)benzamide (CID 118144367) is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-propan-2-ylpyrazol-4-yl)benzamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-propan-2-ylpyrazol-4-yl)benzamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-propan-2-ylpyrazol-4-yl)benzamide is CC(C)n1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1.
What is the InChIKey of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-propan-2-ylpyrazol-4-yl)benzamide?
The InChIKey is CUDZNCZDKGCXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O2/c1-15(2)30-13-17(11-25-30)27-22(32)16-6-5-7-19(10-16)31-14-18(12-26-31)28-23(33)29-21-9-4-3-8-20(21)24/h3-15H,1-2H3,(H,27,32)(H2,28,29,33).
What are the key properties of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-propan-2-ylpyrazol-4-yl)benzamide?
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-propan-2-ylpyrazol-4-yl)benzamide has a molecular weight of 463.93 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-propan-2-ylpyrazol-4-yl)benzamide is sourced from PubChem (CID 118144367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).