N-(3-aminopropyl)-5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-propan-2-ylbenzamide

C32H40N6O2 — CID 52943387

IUPACN-(3-aminopropyl)-5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1C(=O)N(CCCN)C(C)C
InChIInChI=1S/C32H40N6O2/c1-21(2)37(18-10-17-33)30(39)26-19-24(16-15-22(26)3)38-29(20-28(36-38)32(4,5)6)35-31(40)34-27-14-9-12-23-11-7-8-13-25(23)27/h7-9,11-16,19-21H,10,17-18,33H2,1-6H3,(H2,34,35,40)
InChIKeyYQIHHSYCDLVGOQ-UHFFFAOYSA-N
MW540.71 g/mol
LogP6.47
Rot. Bonds8

About N-(3-aminopropyl)-5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-propan-2-ylbenzamide

N-(3-aminopropyl)-5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-propan-2-ylbenzamide (PubChem CID 52943387) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is N-(3-aminopropyl)-5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-propan-2-ylbenzamide
PubChem CID52943387
Molecular FormulaC32H40N6O2
Molecular Weight540.71 g/mol
Exact Mass540.32
IUPAC NameN-(3-aminopropyl)-5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1C(=O)N(CCCN)C(C)C
InChIInChI=1S/C32H40N6O2/c1-21(2)37(18-10-17-33)30(39)26-19-24(16-15-22(26)3)38-29(20-28(36-38)32(4,5)6)35-31(40)34-27-14-9-12-23-11-7-8-13-25(23)27/h7-9,11-16,19-21H,10,17-18,33H2,1-6H3,(H2,34,35,40)
InChIKeyYQIHHSYCDLVGOQ-UHFFFAOYSA-N
XLogP6.47
TPSA105.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-propan-2-ylbenzamide?
The IUPAC name of N-(3-aminopropyl)-5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-propan-2-ylbenzamide (CID 52943387) is N-(3-aminopropyl)-5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-propan-2-ylbenzamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1C(=O)N(CCCN)C(C)C.
What is the InChIKey of N-(3-aminopropyl)-5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-propan-2-ylbenzamide?
The InChIKey is YQIHHSYCDLVGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O2/c1-21(2)37(18-10-17-33)30(39)26-19-24(16-15-22(26)3)38-29(20-28(36-38)32(4,5)6)35-31(40)34-27-14-9-12-23-11-7-8-13-25(23)27/h7-9,11-16,19-21H,10,17-18,33H2,1-6H3,(H2,34,35,40).
What are the key properties of N-(3-aminopropyl)-5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-propan-2-ylbenzamide?
N-(3-aminopropyl)-5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-propan-2-ylbenzamide has a molecular weight of 540.71 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-5-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-2-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 52943387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).