3-[4-[(5-chloro-1,3-benzodioxol-4-yl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide

C27H24ClN5O7 — CID 117076255

IUPAC3-[4-[(5-chloro-1,3-benzodioxol-4-yl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4c(Cl)ccc5c4OCO5)cn3)c2)cc(OC)c1OC
InChIInChI=1S/C27H24ClN5O7/c1-36-21-10-16(11-22(37-2)24(21)38-3)30-26(34)15-5-4-6-18(9-15)33-13-17(12-29-33)31-27(35)32-23-19(28)7-8-20-25(23)40-14-39-20/h4-13H,14H2,1-3H3,(H,30,34)(H2,31,32,35)
InChIKeyVDAHZHQJHAWMTM-UHFFFAOYSA-N
MW565.97 g/mol
LogP5.18
Rot. Bonds8

About 3-[4-[(5-chloro-1,3-benzodioxol-4-yl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide

3-[4-[(5-chloro-1,3-benzodioxol-4-yl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide (PubChem CID 117076255) has the molecular formula C27H24ClN5O7 and a molecular weight of 565.97 g/mol. Its IUPAC name is 3-[4-[(5-chloro-1,3-benzodioxol-4-yl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[4-[(5-chloro-1,3-benzodioxol-4-yl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
PubChem CID117076255
Molecular FormulaC27H24ClN5O7
Molecular Weight565.97 g/mol
Exact Mass565.14
IUPAC Name3-[4-[(5-chloro-1,3-benzodioxol-4-yl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4c(Cl)ccc5c4OCO5)cn3)c2)cc(OC)c1OC
InChIInChI=1S/C27H24ClN5O7/c1-36-21-10-16(11-22(37-2)24(21)38-3)30-26(34)15-5-4-6-18(9-15)33-13-17(12-29-33)31-27(35)32-23-19(28)7-8-20-25(23)40-14-39-20/h4-13H,14H2,1-3H3,(H,30,34)(H2,31,32,35)
InChIKeyVDAHZHQJHAWMTM-UHFFFAOYSA-N
XLogP5.18
TPSA134.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.97
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-[4-[(4-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 70702009
3-[4-(benzenesulfonamido)pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 117075073
3-[4-[(2-bromophenyl)carbamothioylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 117076288
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 118146873
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(oxan-4-ylmethyl)benzamide
CID 118146845
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylindazol-5-yl)benzamide
CID 118146923
N-[1-(3-chlorophenyl)pyrazol-4-yl]benzamide
CID 67287365
5-bromo-N-[1-[3-[(3-methoxy-4-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]furan-2-carboxamide
CID 117076189
(2-chlorophenyl) N-[1-[3-[(6-methyl-3-pyridinyl)carbamoyl]phenyl]pyrazol-4-yl]carbamate
CID 118146800
N-(2-methyl-4-pyridinyl)-3-[4-(phenylcarbamoylamino)pyrazol-1-yl]benzamide
CID 87057580
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 70702014
methyl 3-[4-[(3-methylphenyl)carbamoylamino]pyrazol-1-yl]benzoate
CID 117076127

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-chloro-1,3-benzodioxol-4-yl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The IUPAC name of 3-[4-[(5-chloro-1,3-benzodioxol-4-yl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide (CID 117076255) is 3-[4-[(5-chloro-1,3-benzodioxol-4-yl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide.
What is the SMILES notation for 3-[4-[(5-chloro-1,3-benzodioxol-4-yl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The canonical SMILES for 3-[4-[(5-chloro-1,3-benzodioxol-4-yl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide is COc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4c(Cl)ccc5c4OCO5)cn3)c2)cc(OC)c1OC.
What is the InChIKey of 3-[4-[(5-chloro-1,3-benzodioxol-4-yl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
The InChIKey is VDAHZHQJHAWMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O7/c1-36-21-10-16(11-22(37-2)24(21)38-3)30-26(34)15-5-4-6-18(9-15)33-13-17(12-29-33)31-27(35)32-23-19(28)7-8-20-25(23)40-14-39-20/h4-13H,14H2,1-3H3,(H,30,34)(H2,31,32,35).
What are the key properties of 3-[4-[(5-chloro-1,3-benzodioxol-4-yl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide?
3-[4-[(5-chloro-1,3-benzodioxol-4-yl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide has a molecular weight of 565.97 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-chloro-1,3-benzodioxol-4-yl)carbamoylamino]pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide is sourced from PubChem (CID 117076255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).